ethyl 2-hydroxyiminopropanoate

C5H9NO3 — CID 6399798

IUPACethyl 2-hydroxyiminopropanoate
SMILESCCOC(=O)C(C)=NO
InChIInChI=1S/C5H9NO3/c1-3-9-5(7)4(2)6-8/h8H,3H2,1-2H3
InChIKeyBJBDPHKMAMMTFW-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.40
Rot. Bonds2

About ethyl 2-hydroxyiminopropanoate

ethyl 2-hydroxyiminopropanoate (PubChem CID 6399798) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is ethyl 2-hydroxyiminopropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxyiminopropanoate
PubChem CID6399798
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Nameethyl 2-hydroxyiminopropanoate
SMILESCCOC(=O)C(C)=NO
InChIInChI=1S/C5H9NO3/c1-3-9-5(7)4(2)6-8/h8H,3H2,1-2H3
InChIKeyBJBDPHKMAMMTFW-UHFFFAOYSA-N
XLogP0.40
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 2-hydroxyiminopropanoate
CID 139796274
acetic acid;diethyl 2-hydroxyiminopropanedioate
CID 6400145
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
ethyl (2Z)-2-hydroxyimino-3-methylbut-3-enoate
CID 134961994
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl 2-[(Z)-2-aminoethenyl]iminopropanoate
CID 156513409
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10866467
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyiminopropanoate?
The IUPAC name of ethyl 2-hydroxyiminopropanoate (CID 6399798) is ethyl 2-hydroxyiminopropanoate.
What is the SMILES notation for ethyl 2-hydroxyiminopropanoate?
The canonical SMILES for ethyl 2-hydroxyiminopropanoate is CCOC(=O)C(C)=NO.
What is the InChIKey of ethyl 2-hydroxyiminopropanoate?
The InChIKey is BJBDPHKMAMMTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-3-9-5(7)4(2)6-8/h8H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxyiminopropanoate?
ethyl 2-hydroxyiminopropanoate has a molecular weight of 131.13 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyiminopropanoate is sourced from PubChem (CID 6399798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).